CID 4145641

Dtxsid401147558

Structural Information

Molecular Formula

C₁₆H₂₀N₂O₂S

SMILES

CCC1=NC(=C(C2=C1CCCC2)C#N)SCC(=O)OCC

InChI

InChI=1S/C16H20N2O2S/c1-3-14-12-8-6-5-7-11(12)13(9-17)16(18-14)21-10-15(19)20-4-2/h3-8,10H2,1-2H3

InChIKey

VOVINWJWVIWADL-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.12454 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	305.131816	170.9
[M+Na]+	327.113758	179.8
[M-H]-	303.117264	173.2
[M+NH4]+	322.158363	185.0
[M+K]+	343.087698	174.7
[M+H-H2O]+	287.121800	157.6
[M+HCOO]-	349.122741	180.6
[M+CH3COO]-	363.138391	214.6
[M+Na-2H]-	325.099206	171.0
[M]+	304.12399142	169.2
[M]-	304.12508858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.